THE CRYSTAL-STRUCTURES OF CUINSE2 AND CUINTE2

The crystal structures of two temary, chalcopyrite-structured semiconductors, CuInSc2 and CuInTe2, have been determined from single crystal X-ray diffraction data. Both compounds crystallise in the tetragonal space group 142dBAR with Z = 4, and lattice constants a = 6.1944(20)angstrom. c = 12.4157(40)angstrom for the telluride and a = 5.7810(13)angstrom, c = 11.6422(26)angstrom for the selenide. Full matrix least squares refinement of the structural parameters gave final agreement factors of 0.043 and 0.034 for CuInTe2 and CuInSe2 respectively. The currently accepted structures for both compounds, determined from X-ray powder diffraction data, has been found to be in error due to the use of an inconsistent set of equivalent positions for the space group.